1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole

C11H13N3O2 — CID 174257166

IUPAC1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole
SMILESCC1=CCC([N+](=O)[O-])=C(Cn2ccnc2)C1
InChIInChI=1S/C11H13N3O2/c1-9-2-3-11(14(15)16)10(6-9)7-13-5-4-12-8-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyBIEIZJHMELLXPL-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.15
Rot. Bonds3

About 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole

1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole (PubChem CID 174257166) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole.

Molecular Properties

Compound Name1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole
PubChem CID174257166
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole
SMILESCC1=CCC([N+](=O)[O-])=C(Cn2ccnc2)C1
InChIInChI=1S/C11H13N3O2/c1-9-2-3-11(14(15)16)10(6-9)7-13-5-4-12-8-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyBIEIZJHMELLXPL-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole?
The IUPAC name of 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole (CID 174257166) is 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole.
What is the SMILES notation for 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole?
The canonical SMILES for 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole is CC1=CCC([N+](=O)[O-])=C(Cn2ccnc2)C1.
What is the InChIKey of 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole?
The InChIKey is BIEIZJHMELLXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-9-2-3-11(14(15)16)10(6-9)7-13-5-4-12-8-13/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole?
1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole has a molecular weight of 219.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole is sourced from PubChem (CID 174257166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).